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NCID-ZINC03814432

MMsINC code: MMs02381070

Type: Ionized
Formula: C₂₁H₂₁ClNO₅+

SMILES:

Clc1ccccc1C=1Oc2c(C(=O)C=1)c(O)cc(O)c2C1CC[NH+](CC1O)C

InChI:

InChI=1/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/p+1/t12-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1726 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.854 g/mol	logS: -4.49004	SlogP: 1.7303	Reactive groups: 1

Topological Properties
Globularity: 0.103488	Sterimol/B1: 2.90067	Sterimol/B2: 3.29871	Sterimol/B3: 4.86195
Sterimol/B4: 10.1851	Sterimol/L: 13.3156

Surface and Volume Properties
Accessible surface: 598.703	Positive charged surface: 389.014	Negative charged surface: 209.689	Volume: 359.125
Hydrophobic surface: 433.293	Hydrophilic surface: 165.41

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02381069
NCID-ZINC03814432